GENERAL INFO

Title: 000177700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 N 1 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -679.185419544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8825 0.9048 1.4429 3.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9643 -47.4675 -48.5050 2.0391 3.8002 -1.2973

JOB |

Energies

Energy Value Units
SCF Done: -679.185414769 Eh
Zero-point correction 0.033875 Eh
Thermal correction to Energy 0.040006 Eh
Thermal correction to Enthalpy 0.040950 Eh
Thermal correction to Gibbs Free Energy 0.004075 Eh
Sum of electronic and zero-point Energies -679.151540 Eh
Sum of electronic and thermal Energies -679.145409 Eh
Sum of electronic and thermal Enthalpies -679.144465 Eh
Sum of electronic and thermal Free Energies -679.181340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1665 -0.0104 1.2536 3.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1305 -46.6020 -50.2855 0.0297 -3.1350 -0.0144

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